6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one

C15H14O7 — CID 24851471

IUPAC6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3/t12-,13-,15+/m0/s1
InChIKeyXSUHWPFITUMCFA-KCQAQPDRSA-N
MW306.27 g/mol
LogP0.51
Rot. Bonds2

About 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one

6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one (PubChem CID 24851471) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
PubChem CID24851471
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3/t12-,13-,15+/m0/s1
InChIKeyXSUHWPFITUMCFA-KCQAQPDRSA-N
XLogP0.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-7-methoxychromen-2-one
CID 14100974
7-methoxy-6-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
CID 163005963
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate
CID 86294825
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
CID 12073785
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
3-methoxyfuro[3,2-g]chromen-7-one
CID 12896811

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one?
The IUPAC name of 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one (CID 24851471) is 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one?
The canonical SMILES for 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one is COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@](C)(O)[C@H]1O.
What is the InChIKey of 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one?
The InChIKey is XSUHWPFITUMCFA-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one?
6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one has a molecular weight of 306.27 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 24851471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).